Chemoinformaics analysis of 2-Pentylthiophene
Molecular Weight | 154.278 | nRot | 4 |
Heavy Atom Molecular Weight | 140.166 | nRig | 8 |
Exact Molecular Weight | 154.082 | nRing | 1 |
Solubility: LogS | -1.151 | nHRing | 1 |
Solubility: LogP | -1.01 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 0 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 27.2651 |
nHD | 0 | BPOL | 16.5049 |
QED | 0.488 |
Synth | 2.461 |
Natural Product Likeliness | -0.458 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.552 |
CACO-2 | -5.068 |
MDCK | 0.0000203 |
BBB | 0.814 |
PPB | 0.108079 |
VDSS | 0.805 |
FU | 0.846608 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.118 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.122 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.171 |
CL | 6.66 |
T12 | 0.863 |
hERG | 0.005 |
Ames | 0.033 |
ROA | 0.017 |
SkinSen | 0.056 |
Carcinogencity | 0.16 |
EI | 0.075 |
Respiratory | 0.075 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.940576 |